11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane

C25H31N5 — CID 161336586

About 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane

11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane (PubChem CID 161336586) has the molecular formula C25H31N5 and a molecular weight of 401.56 g/mol. Its IUPAC name is 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane.

Molecular Properties

• Compound Name: 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane
• PubChem CID: 161336586
• Molecular Formula: C25H31N5
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.26
• IUPAC Name: 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane
• SMILES: C.CC1(C)CCc2c(c(N3C[C@H]4CNC[C@@H]4C3)n3c(nc4ccccc43)c2C#N)C1
• InChI: InChI=1S/C24H27N5.CH4/c1-24(2)8-7-17-18(9-24)23(28-13-15-11-26-12-16(15)14-28)29-21-6-4-3-5-20(21)27-22(29)19(17)10-25;/h3-6,15-16,26H,7-9,11-14H2,1-2H3;1H4/t15-,16-;/m1./s1
• InChIKey: VMCNMPXVSXSKOZ-QNBGGDODSA-N
• XLogP: 4.17
• TPSA: 56.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane?

The IUPAC name of 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane (CID 161336586) is 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane.

What is the SMILES notation for 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane?

The canonical SMILES for 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane is C.CC1(C)CCc2c(c(N3C[C@H]4CNC[C@@H]4C3)n3c(nc4ccccc43)c2C#N)C1.

What is the InChIKey of 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane?

The InChIKey is VMCNMPXVSXSKOZ-QNBGGDODSA-N. The full InChI is InChI=1S/C24H27N5.CH4/c1-24(2)8-7-17-18(9-24)23(28-13-15-11-26-12-16(15)14-28)29-21-6-4-3-5-20(21)27-22(29)19(17)10-25;/h3-6,15-16,26H,7-9,11-14H2,1-2H3;1H4/t15-,16-;/m1./s1.

What are the key properties of 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane?

11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane has a molecular weight of 401.56 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane is sourced from PubChem (CID 161336586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).